3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 400810
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H34N4O3/c1-30-19-23(25-9-5-6-10-26(25)30)20-31-13-11-29(12-14-31)27(34)33(28(35)32(29)15-16-36-2)24-17-21-7-3-4-8-22(21)18-24/h3-10,19,24H,11-18,20H2,1-2H3
• InChIKey: SIBOYOPCQHGGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06812547
• LogD (pH = 7.4): 1.5458341
• Log P: 3.3648105
• 摩尔折射率: 140.3171 cm^3
• 极化性: 55.117622 Å^3
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.15
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 5